2-[3-(dimethylamino)propyl]-9-[2-(1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560106
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1)C(n1cncc1)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)C(n2cncc2)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-17(25-14-9-21-16-25)19(27)23-12-7-20(8-13-23)6-5-18(26)24(15-20)11-4-10-22(2)3/h9,14,16-17H,4-8,10-13,15H2,1-3H3
• InChIKey: YCAJGXGAKBZIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[2-(1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[2-(imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[2-(1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.115152
• LogD (pH = 7.4): -2.2197638
• Log P: -0.27124348
• 摩尔折射率: 106.1502 cm^3
• 极化性: 40.942265 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6